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Sr2ScFeAsO3

Alexandria ALEX

Alex-ID: agm005285258 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Sr2ScFeAsO3
Alex-ID
agm005285258
Elements
5
Sites
16
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
278.25
ų
Cell a
4.1213
Å
Cell b
4.1213
Å
Cell c
16.3818
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ScFeAsO3
Sr
4.00 · 25.0%
Sc
2.00 · 12.5%
Fe
2.00 · 12.5%
As
2.00 · 12.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-2.5264
eV/atom
Corrected total energy
-115.8173
eV
Raw total energy
-106.1376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2115
eV
DOS at Fermi level
1.5314
Total magnetisation
7.6217
μB

Additional Information

Prototype ID

ABCD2E3_7_spg129

Decomposition

SrSc2O4 Sr(FeAs)2 SrO

Computed at

2023-05-07 09:13:47.541977

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285258).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005285258
data_agm005285258
_cell_length_a     4.12132
_cell_length_b     4.12132
_cell_length_c     16.38181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.24912
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.50000 0.00000 0.80052 1.00000
  Sr2 Sr 0.00000 0.50000 0.19948 1.00000
  Sr3 Sr 0.50000 0.00000 0.58299 1.00000
  Sr4 Sr 0.00000 0.50000 0.41701 1.00000
  Sc1 Sc 0.00000 0.50000 0.68560 1.00000
  Sc2 Sc 0.50000 0.00000 0.31440 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.50000 0.90106 1.00000
  As2 As 0.50000 0.00000 0.09894 1.00000
  O1 O 0.50000 0.50000 0.70512 1.00000
  O2 O 0.00000 0.00000 0.70512 1.00000
  O3 O 0.00000 0.00000 0.29488 1.00000
  O4 O 0.50000 0.50000 0.29488 1.00000
  O5 O 0.00000 0.50000 0.56432 1.00000
  O6 O 0.50000 0.00000 0.43568 1.00000
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